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Information card for entry 2239070
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| Coordinates | 2239070.cif |
|---|---|
| Structure factors | 2239070.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-Tris(4-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione |
|---|---|
| Formula | C24 H21 N3 O6 |
| Calculated formula | C24 H21 N3 O6 |
| SMILES | COc1ccc(cc1)N1C(=O)N(c2ccc(cc2)OC)C(=O)N(C1=O)c1ccc(cc1)OC |
| Title of publication | 1,3,5-Tris(4-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione |
| Authors of publication | Fang, Li; Li, Feifei; Luo, Xuemei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o118 |
| a | 13.2008 ± 0.0014 Å |
| b | 13.2008 ± 0.0014 Å |
| c | 26.695 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4028.7 ± 0.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239070.cif 2239070.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239070.cif 2239070.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239070.cif 2239070.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239070.cif 2239070.hkl |
| 104944 | 2014-03-11 | cif/ hkl/ Adding structures of 2239070 via cif-deposit CGI script. |
2239070.cif 2239070.hkl |
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Users of the data should acknowledge the original authors of the
structural data.